ID: ALA5206610

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O4

Molecular Weight: 375.81

Representations

Canonical SMILES:  Cc1ncnc2c1c(-c1ccccc1Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H18ClN3O4/c1-9-14-11(10-4-2-3-5-12(10)19)6-22(17(14)21-8-20-9)18-16(25)15(24)13(7-23)26-18/h2-6,8,13,15-16,18,23-25H,7H2,1H3/t13-,15-,16-,18-/m1/s1

Standard InChI Key:  OBUHCVBLMFBXNC-GFOCRRMGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 375.81

Molecular Weight (Monoisotopic): 375.0986

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa: 5.37

CX LogP: 1.34

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: 0.33

References

1. Lin C, Karalic I, Matheeussen A, Feijens PB, Hulpia F, Maes L, Caljon G, Van Calenbergh S..  (2022)  Exploration of 6-methyl-7-(Hetero)Aryl-7-Deazapurine ribonucleosides as antileishmanial agents.,  237  [PMID:35533570] [10.1016/j.ejmech.2022.114367]

Source

Source(1):

• Scientific Literature